Chlorine in PDB 8hbk: The Crystal Structure of Sars-Cov-2 3CL Protease in Complex with Ensitrelvir

Enzymatic activity of The Crystal Structure of Sars-Cov-2 3CL Protease in Complex with Ensitrelvir

All present enzymatic activity of The Crystal Structure of Sars-Cov-2 3CL Protease in Complex with Ensitrelvir:
3.4.22.69;

Protein crystallography data

The structure of The Crystal Structure of Sars-Cov-2 3CL Protease in Complex with Ensitrelvir, PDB code: 8hbk was solved by M.Lin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.26 / 1.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 97.093, 82.528, 51.526, 90, 115.13, 90
R / Rfree (%) 19.1 / 23.2

Other elements in 8hbk:

The structure of The Crystal Structure of Sars-Cov-2 3CL Protease in Complex with Ensitrelvir also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Crystal Structure of Sars-Cov-2 3CL Protease in Complex with Ensitrelvir (pdb code 8hbk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the The Crystal Structure of Sars-Cov-2 3CL Protease in Complex with Ensitrelvir, PDB code: 8hbk:

Chlorine binding site 1 out of 1 in 8hbk

Go back to Chlorine Binding Sites List in 8hbk
Chlorine binding site 1 out of 1 in the The Crystal Structure of Sars-Cov-2 3CL Protease in Complex with Ensitrelvir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of Sars-Cov-2 3CL Protease in Complex with Ensitrelvir within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:36.8
occ:1.00
 CL2 A:7YY401 0.0 36.8 1.0
C22 A:7YY401 1.8 36.7 1.0
C21 A:7YY401 2.6 40.3 1.0
C13 A:7YY401 2.9 39.4 1.0
N10 A:7YY401 3.2 35.3 1.0
N12 A:7YY401 3.2 31.4 1.0
C11 A:7YY401 3.3 32.9 1.0
SG A:CYS145 3.4 33.8 1.0
CB A:CYS145 3.5 31.7 1.0
CD2 A:HIS41 3.7 36.9 1.0
CD2 A:LEU27 3.8 31.7 1.0
C34 A:7YY401 3.9 40.7 1.0
C20 A:7YY401 3.9 46.4 1.0
C08 A:7YY401 4.1 33.0 1.0
C14 A:7YY401 4.1 43.0 1.0
N24 A:7YY401 4.3 38.5 1.0
F33 A:7YY401 4.5 33.5 1.0
CB A:LEU27 4.5 35.9 1.0
C15 A:7YY401 4.5 39.8 1.0
O A:HOH531 4.5 41.3 1.0
CG A:HIS41 4.6 38.5 1.0
C32 A:7YY401 4.6 39.2 1.0
O09 A:7YY401 4.6 39.8 1.0
CG A:LEU27 4.6 35.0 1.0
CB A:HIS41 4.7 36.0 1.0
O A:THR26 4.7 34.2 1.0
NE2 A:HIS41 4.8 30.6 1.0
C26 A:7YY401 4.8 36.2 1.0
N07 A:7YY401 4.9 34.5 1.0
O A:HOH543 4.9 40.5 1.0
C25 A:7YY401 5.0 34.2 1.0

Reference:

Y.Duan, H.Zhou, X.Liu, S.Iketani, M.Lin, X.Zhang, Q.Bian, H.Wang, H.Sun, S.J.Hong, B.Culbertson, H.Mohri, M.I.Luck, Y.Zhu, X.Liu, Y.Lu, X.Yang, K.Yang, Y.Sabo, A.Chavez, S.P.Goff, Z.Rao, D.D.Ho, H.Yang. Molecular Mechanisms of Sars-Cov-2 Resistance to Nirmatrelvir. Nature 2023.
ISSN: ESSN 1476-4687
PubMed: 37696289
DOI: 10.1038/S41586-023-06609-0
Page generated: Tue Jul 30 10:18:18 2024

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